ethyl 6-amino-4-[2-[(2-chlorophenyl)methoxy]-4-fluorophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate

C23H20ClFN2O4 — CID 169390940

IUPACethyl 6-amino-4-[2-[(2-chlorophenyl)methoxy]-4-fluorophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(F)cc1OCc1ccccc1Cl
InChIInChI=1S/C23H20ClFN2O4/c1-3-29-23(28)20-13(2)31-22(27)17(11-26)21(20)16-9-8-15(25)10-19(16)30-12-14-6-4-5-7-18(14)24/h4-10,21H,3,12,27H2,1-2H3
InChIKeySQALBLIMQFVSDJ-UHFFFAOYSA-N
MW442.87 g/mol
LogP4.70
Rot. Bonds6

About ethyl 6-amino-4-[2-[(2-chlorophenyl)methoxy]-4-fluorophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate

ethyl 6-amino-4-[2-[(2-chlorophenyl)methoxy]-4-fluorophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate (PubChem CID 169390940) has the molecular formula C23H20ClFN2O4 and a molecular weight of 442.87 g/mol. Its IUPAC name is ethyl 6-amino-4-[2-[(2-chlorophenyl)methoxy]-4-fluorophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-4-[2-[(2-chlorophenyl)methoxy]-4-fluorophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
PubChem CID169390940
Molecular FormulaC23H20ClFN2O4
Molecular Weight442.87 g/mol
Exact Mass442.11
IUPAC Nameethyl 6-amino-4-[2-[(2-chlorophenyl)methoxy]-4-fluorophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(F)cc1OCc1ccccc1Cl
InChIInChI=1S/C23H20ClFN2O4/c1-3-29-23(28)20-13(2)31-22(27)17(11-26)21(20)16-9-8-15(25)10-19(16)30-12-14-6-4-5-7-18(14)24/h4-10,21H,3,12,27H2,1-2H3
InChIKeySQALBLIMQFVSDJ-UHFFFAOYSA-N
XLogP4.70
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.87
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 6-amino-4-[2-[(2-chlorophenyl)methoxy]-4-fluorophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate with MolForge

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Related Compounds

ethyl (4S)-6-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 996739
ethyl 6-amino-4-[2-[(3-chlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169390997
ethyl 6-amino-4-[5-chloro-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3543266
ethyl 6-amino-4-[2-(bromomethyl)-4-fluorophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169392820
ethyl 6-amino-5-cyano-4-[4-fluoro-2-(pentoxymethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390955
ethyl 6-amino-5-cyano-4-[4-fluoro-2-(hexoxymethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390950
ethyl (4R)-6-amino-5-cyano-4-(2,6-dichlorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 985604
ethyl 6-amino-5-cyano-4-[2-(cyclopropylmethoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390658
ethyl 6-amino-5-cyano-4-[4-fluoro-2-(pyrrolidin-1-ylmethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390951
ethyl 6-amino-5-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391750
ethyl (4S)-6-amino-5-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate
CID 6966144
prop-2-ynyl 6-amino-4-(2-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 166175181

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-4-[2-[(2-chlorophenyl)methoxy]-4-fluorophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-4-[2-[(2-chlorophenyl)methoxy]-4-fluorophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate (CID 169390940) is ethyl 6-amino-4-[2-[(2-chlorophenyl)methoxy]-4-fluorophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-4-[2-[(2-chlorophenyl)methoxy]-4-fluorophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-4-[2-[(2-chlorophenyl)methoxy]-4-fluorophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(F)cc1OCc1ccccc1Cl.
What is the InChIKey of ethyl 6-amino-4-[2-[(2-chlorophenyl)methoxy]-4-fluorophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is SQALBLIMQFVSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN2O4/c1-3-29-23(28)20-13(2)31-22(27)17(11-26)21(20)16-9-8-15(25)10-19(16)30-12-14-6-4-5-7-18(14)24/h4-10,21H,3,12,27H2,1-2H3.
What are the key properties of ethyl 6-amino-4-[2-[(2-chlorophenyl)methoxy]-4-fluorophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-4-[2-[(2-chlorophenyl)methoxy]-4-fluorophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 442.87 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-4-[2-[(2-chlorophenyl)methoxy]-4-fluorophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 169390940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).